2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline

C17H20BrNO — CID 82761435

IUPAC2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
SMILESCc1ccc(Br)c(NCc2cccc(OC(C)C)c2)c1
InChIInChI=1S/C17H20BrNO/c1-12(2)20-15-6-4-5-14(10-15)11-19-17-9-13(3)7-8-16(17)18/h4-10,12,19H,11H2,1-3H3
InChIKeyYFQJIQBQYVBITC-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.16
Rot. Bonds5

About 2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline

2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline (PubChem CID 82761435) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
PubChem CID82761435
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
SMILESCc1ccc(Br)c(NCc2cccc(OC(C)C)c2)c1
InChIInChI=1S/C17H20BrNO/c1-12(2)20-15-6-4-5-14(10-15)11-19-17-9-13(3)7-8-16(17)18/h4-10,12,19H,11H2,1-3H3
InChIKeyYFQJIQBQYVBITC-UHFFFAOYSA-N
XLogP5.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline?
The IUPAC name of 2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline (CID 82761435) is 2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline?
The canonical SMILES for 2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline is Cc1ccc(Br)c(NCc2cccc(OC(C)C)c2)c1.
What is the InChIKey of 2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline?
The InChIKey is YFQJIQBQYVBITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-12(2)20-15-6-4-5-14(10-15)11-19-17-9-13(3)7-8-16(17)18/h4-10,12,19H,11H2,1-3H3.
What are the key properties of 2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline?
2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline has a molecular weight of 334.26 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline is sourced from PubChem (CID 82761435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).